6-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol

• ChemBase编号: 746418
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NCc1c[nH]nc1c1ccc(c(c1)C)C)CCCC(O)(C)C
• InChI: InChI=1S/C20H31N3O/c1-14-8-9-17(11-15(14)2)19-18(13-22-23-19)12-21-16(3)7-6-10-20(4,5)24/h8-9,11,13,16,21,24H,6-7,10,12H2,1-5H3,(H,22,23)
• InChIKey: YFAQXHGTSZPHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• IUPAC传统名: 6-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• 别名: 6-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 14.510388
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1301988
• LogD (pH = 7.4): 1.9360554
• Log P: 4.3412127
• 摩尔折射率: 101.7191 cm^3
• 极化性: 40.389782 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.5
• LOG S: -4.03
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8